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Showing NP-Card for {8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid (NP0237233)

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Record Information
Version2.0
Created at2022-09-06 20:18:58 UTC
Updated at2022-09-06 20:18:58 UTC
NP-MRD IDNP0237233
Secondary Accession NumbersNone
Natural Product Identification
Common Name{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
Description2-(8-Methyl-8-azabicyclo[3.2.1]Octan-3-yl)acetic acid belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. {8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid is found in Mus musculus. Based on a literature review very few articles have been published on 2-(8-methyl-8-azabicyclo[3.2.1]Octan-3-yl)acetic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)


  Mrv1652309062222182D          

 13 14  0  0  0  0            999 V2000
    2.1787    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
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3D MOL for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.2869    1.6058   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.9429   -0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.3642   -1.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9736   -1.1814   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.6242    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    0.6817    0.7449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2442    0.5218    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    0.1596    0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4966   -0.2404    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.5828   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -1.7349   -1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    0.3527   -1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.8954   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.5192   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    2.7086   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    1.2861   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -0.3559   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -2.2249   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.0981   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -0.3764    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -1.2901    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.4711    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -0.2020    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    1.5020    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.0680   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.6489    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.0223    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309    0.7205   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -1.2083   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.7877   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  8 13  1  0
  6  2  1  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  6
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  7 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END
Download

3D SDF for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)


  Mrv1652309062222182D          

 13 14  0  0  0  0            999 V2000
    2.1787    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2CCC1CC(CC(O)=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO2/c1-11-8-2-3-9(11)5-7(4-8)6-10(12)13/h7-9H,2-6H2,1H3,(H,12,13)

> <INCHI_KEY>
CFLMZWGSEVZEHU-UHFFFAOYSA-N

> <FORMULA>
C10H17NO2

> <MOLECULAR_WEIGHT>
183.251

> <EXACT_MASS>
183.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.202489809220516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid

> <JCHEM_LOGP>
-1.753826394661974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.388997025917049

> <JCHEM_PKA_STRONGEST_BASIC>
9.768855611300935

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
49.8265

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)

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PDB for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.067   0.476   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.602  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.170   1.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.966   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.966  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.170  -1.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.671  -1.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.339  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.879  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.649  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.189  -1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.879  -2.668   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.671   1.387   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)
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SMILES for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)
CN1C2CCC1CC(CC(O)=O)C2
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INCHI for NP0237233 ({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid)
InChI=1S/C10H17NO2/c1-11-8-2-3-9(11)5-7(4-8)6-10(12)13/h7-9H,2-6H2,1H3,(H,12,13)
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Synonyms
ValueSource
2-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)acetateGenerator
Chemical FormulaC10H17NO2
Average Mass183.2510 Da
Monoisotopic Mass183.12593 Da
IUPAC Name2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
Traditional Name{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
CAS Registry NumberNot Available
SMILES
CN1C2CCC1CC(CC(O)=O)C2
InChI Identifier
InChI=1S/C10H17NO2/c1-11-8-2-3-9(11)5-7(4-8)6-10(12)13/h7-9H,2-6H2,1H3,(H,12,13)
InChI KeyCFLMZWGSEVZEHU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mus musculusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassTropane alkaloids  
Sub ClassNot Available
Direct ParentTropane alkaloids  
Alternative Parents
Substituents
  • Tropane alkaloid
    • 

  • Piperidine
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Amino acid or derivatives
    • 

  • Tertiary amine
    • 

  • Amino acid
    • 

  • Tertiary aliphatic amine
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ChemAxon
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)9.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.83 m³·mol⁻¹ChemAxon
Polarizability20.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15047191  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20460473  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]